The impact of data integrity on decision making in early lead discovery

J Comput Aided Mol Des. 2015 Sep;29(9):911-21. doi: 10.1007/s10822-015-9871-2. Epub 2015 Sep 26.

Abstract

Data driven decision making is a key element of today's pharmaceutical research, including early drug discovery. It comprises questions like which target to pursue, which chemical series to pursue, which compound to make next, or which compound to select for advanced profiling and promotion to pre-clinical development. In the following paper we will exemplify how data integrity, i.e. the context data is generated in and auxiliary information that is provided for individual result records, can influence decision making in early lead discovery programs. In addition we will describe some approaches which we pursue at Boehringer Ingelheim to reduce the risk for getting misguided.

Keywords: Assay interference; Data integrity; Data management; Decision making; False positives; Lead discovery; Reporting; Sample properties; Screening.

MeSH terms

  • Artifacts
  • Chemistry, Pharmaceutical / methods
  • Chemistry, Pharmaceutical / standards
  • Chemistry, Pharmaceutical / statistics & numerical data
  • Computer Simulation
  • Data Accuracy*
  • Databases, Factual
  • Decision Making*
  • Drug Discovery*
  • Drug Industry / methods
  • Drug Industry / organization & administration
  • Drug Industry / standards
  • False Positive Reactions
  • High-Throughput Screening Assays / methods*
  • High-Throughput Screening Assays / standards
  • Inhibitory Concentration 50
  • Magnetic Resonance Spectroscopy
  • Mass Spectrometry / standards